(15R)-28-amino-23,32-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-17-one

C35H38F3N7O3 — CID 177327084

About (15R)-28-amino-23,32-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-17-one

(15R)-28-amino-23,32-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-17-one (PubChem CID 177327084) has the molecular formula C35H38F3N7O3 and a molecular weight of 661.73 g/mol. Its IUPAC name is (15R)-28-amino-23,32-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-17-one.

Molecular Properties

• Compound Name: (15R)-28-amino-23,32-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-17-one
• PubChem CID: 177327084
• Molecular Formula: C35H38F3N7O3
• Molecular Weight: 661.73 g/mol
• Exact Mass: 661.30
• IUPAC Name: (15R)-28-amino-23,32-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-17-one
• SMILES: C[C@@]12CCCN(C1)c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(ncc13)-c1cc(N)cc3ccc(F)c(c13)CCCOC(=O)N2
• InChI: InChI=1S/C35H38F3N7O3/c1-34-8-3-10-44(18-34)31-25-16-40-29(28(38)30(25)41-32(42-31)48-19-35-9-4-11-45(35)17-21(36)15-35)24-14-22(39)13-20-6-7-26(37)23(27(20)24)5-2-12-47-33(46)43-34/h6-7,13-14,16,21H,2-5,8-12,15,17-19,39H2,1H3,(H,43,46)/t21-,34-,35+/m1/s1
• InChIKey: YXRGIEDBCQQBFV-CRWXXVDISA-N
• XLogP: 5.69
• TPSA: 118.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.73
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (15R)-28-amino-23,32-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-17-one?

The IUPAC name of (15R)-28-amino-23,32-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-17-one (CID 177327084) is (15R)-28-amino-23,32-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-17-one.

What is the SMILES notation for (15R)-28-amino-23,32-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-17-one?

The canonical SMILES for (15R)-28-amino-23,32-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-17-one is C[C@@]12CCCN(C1)c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(ncc13)-c1cc(N)cc3ccc(F)c(c13)CCCOC(=O)N2.

What is the InChIKey of (15R)-28-amino-23,32-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-17-one?

The InChIKey is YXRGIEDBCQQBFV-CRWXXVDISA-N. The full InChI is InChI=1S/C35H38F3N7O3/c1-34-8-3-10-44(18-34)31-25-16-40-29(28(38)30(25)41-32(42-31)48-19-35-9-4-11-45(35)17-21(36)15-35)24-14-22(39)13-20-6-7-26(37)23(27(20)24)5-2-12-47-33(46)43-34/h6-7,13-14,16,21H,2-5,8-12,15,17-19,39H2,1H3,(H,43,46)/t21-,34-,35+/m1/s1.

What are the key properties of (15R)-28-amino-23,32-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-17-one?

(15R)-28-amino-23,32-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-17-one has a molecular weight of 661.73 g/mol, XLogP of 5.69, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (15R)-28-amino-23,32-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-17-one is sourced from PubChem (CID 177327084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).